Fluorine in PDB 7jtm: Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(6T78-692) in Complex with A Tricyclic Sulfone Rorgt Inverse Agonist

The structure of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(6T78-692) in Complex with A Tricyclic Sulfone Rorgt Inverse Agonist, PDB code: 7jtm was solved by J.S.Sack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.58 / 2.43
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	61.849, 61.849, 157.720, 90.00, 90.00, 90.00
R / Rfree (%)	21 / 25.1

The binding sites of Fluorine atom in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(6T78-692) in Complex with A Tricyclic Sulfone Rorgt Inverse Agonist (pdb code 7jtm). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(6T78-692) in Complex with A Tricyclic Sulfone Rorgt Inverse Agonist, PDB code: 7jtm:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(6T78-692) in Complex with A Tricyclic Sulfone Rorgt Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(6T78-692) in Complex with A Tricyclic Sulfone Rorgt Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:90.0 occ:1.00 F18 A:VK74000 0.0 90.0 1.0 C15 A:VK74000 1.4 89.8 1.0 C14 A:VK74000 2.3 89.8 1.0 C16 A:VK74000 2.3 89.8 1.0 H56 A:VK74000 2.6 0.7 0.0 H55 A:VK74000 2.6 0.8 0.0 CE1 A:PHE401 3.6 40.5 1.0 C13 A:VK74000 3.6 89.9 1.0 C17 A:VK74000 3.6 89.8 1.0 CD1 A:ILE397 3.7 45.1 1.0 CG2 A:ILE397 3.9 42.9 1.0 H49 A:VK74000 3.9 0.0 0.0 CE2 A:PHE388 4.0 37.5 1.0 CD2 A:PHE388 4.0 36.7 1.0 CD1 A:PHE401 4.0 40.2 1.0 C12 A:VK74000 4.1 90.1 1.0 CG2 A:ILE400 4.1 40.2 1.0 F39 A:VK74000 4.2 89.3 1.0 H47 A:VK74000 4.3 0.3 0.0 CG A:PHE388 4.4 36.5 1.0 CZ A:PHE388 4.4 37.4 1.0 H54 A:VK74000 4.5 0.8 0.0 H57 A:VK74000 4.5 0.8 0.0 CB A:ILE397 4.6 42.6 1.0 CA A:ILE397 4.6 41.8 1.0 CB A:ILE400 4.7 39.7 1.0 CZ A:PHE401 4.7 40.1 1.0 CG1 A:ILE397 4.7 44.0 1.0 CD1 A:PHE388 4.7 36.9 1.0 CE1 A:PHE388 4.8 37.5 1.0 O A:ILE397 4.8 41.4 1.0 C3 A:VK74000 4.8 89.4 1.0 C7 A:VK74000 4.8 89.2 1.0 CE A:MET365 4.8 65.3 1.0 C4 A:VK74000 4.9 89.3 1.0

Fluorine binding site 2 out of 8 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(6T78-692) in Complex with A Tricyclic Sulfone Rorgt Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(6T78-692) in Complex with A Tricyclic Sulfone Rorgt Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:89.0 occ:1.00 F37 A:VK74000 0.0 89.0 1.0 C36 A:VK74000 1.3 89.5 1.0 F38 A:VK74000 2.1 89.7 1.0 F39 A:VK74000 2.1 89.3 1.0 C21 A:VK74000 2.4 89.8 1.0 F46 A:VK74000 2.6 90.1 1.0 F41 A:VK74000 2.7 90.0 1.0 C45 A:VK74000 2.9 90.0 1.0 F42 A:VK74000 3.2 90.0 1.0 C2 A:VK74000 3.8 89.4 1.0 CD1 A:LEU391 3.9 39.6 1.0 SG A:CYS393 4.0 57.5 1.0 CD2 A:LEU396 4.1 44.1 1.0 CH2 A:TRP317 4.2 41.9 1.0 F40 A:VK74000 4.2 90.0 1.0 CD1 A:ILE397 4.4 45.1 1.0 CZ3 A:TRP317 4.4 41.5 1.0 H56 A:VK74000 4.5 0.7 0.0 C43 A:VK74000 4.6 88.7 1.0 CZ2 A:TRP317 4.6 42.0 1.0 C1 A:VK74000 4.6 89.1 1.0 H47 A:VK74000 4.6 0.3 0.0 C3 A:VK74000 4.6 89.4 1.0 CD2 A:HIS479 4.7 38.8 1.0 CB A:CYS393 4.8 49.7 1.0 N44 A:VK74000 4.8 88.4 1.0 CG A:LEU396 4.9 43.8 1.0

Fluorine binding site 3 out of 8 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(6T78-692) in Complex with A Tricyclic Sulfone Rorgt Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(6T78-692) in Complex with A Tricyclic Sulfone Rorgt Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:89.7 occ:1.00 F38 A:VK74000 0.0 89.7 1.0 C36 A:VK74000 1.3 89.5 1.0 F37 A:VK74000 2.1 89.0 1.0 F39 A:VK74000 2.1 89.3 1.0 C21 A:VK74000 2.4 89.8 1.0 F46 A:VK74000 2.8 90.1 1.0 C2 A:VK74000 2.9 89.4 1.0 C1 A:VK74000 3.3 89.1 1.0 C43 A:VK74000 3.3 88.7 1.0 H56 A:VK74000 3.3 0.7 0.0 CB A:CYS320 3.4 33.5 1.0 CD1 A:LEU391 3.4 39.6 1.0 H57 A:VK74000 3.5 0.8 0.0 N44 A:VK74000 3.7 88.4 1.0 C45 A:VK74000 3.7 90.0 1.0 SG A:CYS320 3.8 37.9 1.0 C3 A:VK74000 3.9 89.4 1.0 F42 A:VK74000 4.1 90.0 1.0 C16 A:VK74000 4.1 89.8 1.0 C17 A:VK74000 4.2 89.8 1.0 F41 A:VK74000 4.2 90.0 1.0 H47 A:VK74000 4.3 0.3 0.0 C6 A:VK74000 4.3 89.3 1.0 CD2 A:LEU391 4.6 39.4 1.0 CG A:LEU391 4.6 39.6 1.0 CD1 A:ILE397 4.8 45.1 1.0 CA A:CYS320 4.8 33.2 1.0 F40 A:VK74000 4.8 90.0 1.0 C4 A:VK74000 4.9 89.3 1.0 H48 A:VK74000 4.9 0.2 0.0

Fluorine binding site 4 out of 8 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(6T78-692) in Complex with A Tricyclic Sulfone Rorgt Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(6T78-692) in Complex with A Tricyclic Sulfone Rorgt Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:89.3 occ:1.00 F39 A:VK74000 0.0 89.3 1.0 C36 A:VK74000 1.3 89.5 1.0 F38 A:VK74000 2.1 89.7 1.0 F37 A:VK74000 2.1 89.0 1.0 C21 A:VK74000 2.4 89.8 1.0 H56 A:VK74000 2.5 0.7 0.0 F42 A:VK74000 2.6 90.0 1.0 C45 A:VK74000 2.9 90.0 1.0 C2 A:VK74000 3.1 89.4 1.0 CD1 A:ILE397 3.1 45.1 1.0 H47 A:VK74000 3.2 0.3 0.0 C3 A:VK74000 3.4 89.4 1.0 C16 A:VK74000 3.4 89.8 1.0 F46 A:VK74000 3.5 90.1 1.0 F41 A:VK74000 3.6 90.0 1.0 CD1 A:LEU391 3.8 39.6 1.0 H57 A:VK74000 4.0 0.8 0.0 F40 A:VK74000 4.1 90.0 1.0 C1 A:VK74000 4.1 89.1 1.0 C17 A:VK74000 4.1 89.8 1.0 F18 A:VK74000 4.2 90.0 1.0 C15 A:VK74000 4.3 89.8 1.0 C4 A:VK74000 4.5 89.3 1.0 CG1 A:ILE397 4.6 44.0 1.0 C43 A:VK74000 4.7 88.7 1.0 CD1 A:ILE400 4.7 42.1 1.0 CD2 A:LEU396 4.9 44.1 1.0

Fluorine binding site 5 out of 8 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(6T78-692) in Complex with A Tricyclic Sulfone Rorgt Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(6T78-692) in Complex with A Tricyclic Sulfone Rorgt Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:90.0 occ:1.00 F40 A:VK74000 0.0 90.0 1.0 C45 A:VK74000 1.3 90.0 1.0 F42 A:VK74000 2.1 90.0 1.0 F41 A:VK74000 2.1 90.0 1.0 C21 A:VK74000 2.4 89.8 1.0 H47 A:VK74000 2.8 0.3 0.0 C2 A:VK74000 2.9 89.4 1.0 F46 A:VK74000 2.9 90.1 1.0 CE A:MET358 3.0 47.5 1.0 C3 A:VK74000 3.1 89.4 1.0 CD2 A:HIS479 3.6 38.8 1.0 C36 A:VK74000 3.7 89.5 1.0 CG A:HIS479 3.7 38.0 1.0 CD1 A:ILE400 3.8 42.1 1.0 CB A:HIS479 4.0 37.1 1.0 C1 A:VK74000 4.0 89.1 1.0 F39 A:VK74000 4.1 89.3 1.0 F37 A:VK74000 4.2 89.0 1.0 C4 A:VK74000 4.2 89.3 1.0 NE2 A:HIS479 4.3 39.6 1.0 ND1 A:HIS479 4.5 39.6 1.0 H50 A:VK74000 4.5 0.0 0.0 SD A:MET358 4.5 47.8 1.0 C43 A:VK74000 4.6 88.7 1.0 CE1 A:HIS479 4.7 40.0 1.0 CD2 A:LEU396 4.7 44.1 1.0 CD2 A:LEU324 4.8 41.2 1.0 F38 A:VK74000 4.8 89.7 1.0 C7 A:VK74000 5.0 89.2 1.0 C6 A:VK74000 5.0 89.3 1.0

Fluorine binding site 6 out of 8 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(6T78-692) in Complex with A Tricyclic Sulfone Rorgt Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(6T78-692) in Complex with A Tricyclic Sulfone Rorgt Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:90.0 occ:1.00 F41 A:VK74000 0.0 90.0 1.0 C45 A:VK74000 1.3 90.0 1.0 F42 A:VK74000 2.1 90.0 1.0 F40 A:VK74000 2.1 90.0 1.0 C21 A:VK74000 2.4 89.8 1.0 F46 A:VK74000 2.6 90.1 1.0 F37 A:VK74000 2.7 89.0 1.0 CD2 A:HIS479 2.9 38.8 1.0 CD2 A:LEU396 3.0 44.1 1.0 C36 A:VK74000 3.0 89.5 1.0 CG A:HIS479 3.4 38.0 1.0 F39 A:VK74000 3.6 89.3 1.0 CB A:HIS479 3.6 37.1 1.0 C2 A:VK74000 3.8 89.4 1.0 CG A:LEU396 3.9 43.8 1.0 CA A:HIS479 3.9 36.9 1.0 NE2 A:HIS479 4.0 39.6 1.0 H47 A:VK74000 4.1 0.3 0.0 F38 A:VK74000 4.2 89.7 1.0 C3 A:VK74000 4.4 89.4 1.0 CD1 A:LEU396 4.4 44.4 1.0 CD1 A:ILE400 4.5 42.1 1.0 ND1 A:HIS479 4.6 39.6 1.0 CE1 A:HIS479 4.8 40.0 1.0 C1 A:VK74000 4.9 89.1 1.0 CE A:MET358 4.9 47.5 1.0 O A:HIS479 4.9 37.3 1.0 N A:HIS479 4.9 36.4 1.0 C A:HIS479 4.9 37.4 1.0

Fluorine binding site 7 out of 8 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(6T78-692) in Complex with A Tricyclic Sulfone Rorgt Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(6T78-692) in Complex with A Tricyclic Sulfone Rorgt Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:90.0 occ:1.00 F42 A:VK74000 0.0 90.0 1.0 C45 A:VK74000 1.3 90.0 1.0 F41 A:VK74000 2.1 90.0 1.0 F40 A:VK74000 2.1 90.0 1.0 C21 A:VK74000 2.4 89.8 1.0 H47 A:VK74000 2.4 0.3 0.0 F39 A:VK74000 2.6 89.3 1.0 CD1 A:ILE400 2.8 42.1 1.0 C36 A:VK74000 2.8 89.5 1.0 C3 A:VK74000 3.1 89.4 1.0 C2 A:VK74000 3.2 89.4 1.0 F37 A:VK74000 3.2 89.0 1.0 F46 A:VK74000 3.5 90.1 1.0 CD2 A:LEU396 3.7 44.1 1.0 CG A:LEU396 3.8 43.8 1.0 CG1 A:ILE400 4.0 40.8 1.0 F38 A:VK74000 4.1 89.7 1.0 CD1 A:LEU396 4.2 44.4 1.0 C4 A:VK74000 4.4 89.3 1.0 H56 A:VK74000 4.5 0.7 0.0 H50 A:VK74000 4.5 0.0 0.0 C1 A:VK74000 4.6 89.1 1.0 CD1 A:ILE397 4.6 45.1 1.0 CD2 A:HIS479 4.9 38.8 1.0 CB A:ILE400 4.9 39.7 1.0 CE A:MET358 4.9 47.5 1.0 C7 A:VK74000 5.0 89.2 1.0

Fluorine binding site 8 out of 8 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(6T78-692) in Complex with A Tricyclic Sulfone Rorgt Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(6T78-692) in Complex with A Tricyclic Sulfone Rorgt Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:90.1 occ:1.00 F46 A:VK74000 0.0 90.1 1.0 C21 A:VK74000 1.4 89.8 1.0 C36 A:VK74000 2.3 89.5 1.0 C45 A:VK74000 2.3 90.0 1.0 C2 A:VK74000 2.5 89.4 1.0 F41 A:VK74000 2.6 90.0 1.0 F37 A:VK74000 2.6 89.0 1.0 C43 A:VK74000 2.6 88.7 1.0 F38 A:VK74000 2.8 89.7 1.0 N44 A:VK74000 2.9 88.4 1.0 C1 A:VK74000 2.9 89.1 1.0 F40 A:VK74000 2.9 90.0 1.0 CD2 A:HIS479 3.3 38.8 1.0 F42 A:VK74000 3.5 90.0 1.0 NE2 A:HIS479 3.5 39.6 1.0 F39 A:VK74000 3.5 89.3 1.0 C3 A:VK74000 3.7 89.4 1.0 H47 A:VK74000 4.1 0.3 0.0 C6 A:VK74000 4.3 89.3 1.0 CG A:HIS479 4.4 38.0 1.0 OH A:TYR502 4.4 43.2 1.0 CD2 A:LEU324 4.5 41.2 1.0 CE1 A:HIS479 4.5 40.0 1.0 CZ3 A:TRP317 4.6 41.5 1.0 C4 A:VK74000 4.9 89.3 1.0 H48 A:VK74000 4.9 0.2 0.0

Q.Shi, Z.Xiao, M.G.Yang, D.Marcoux, R.J.Cherney, S.Yip, P.Li, D.R.Wu, C.A.Weigelt, J.Sack, J.Khan, M.Ruzanov, J.Wang, M.Yarde, M.Ellen Cvijic, S.Li, D.J.Shuster, J.Xie, T.Sherry, M.Obermeier, A.Fura, K.Stefanski, G.Cornelius, S.Chacko, Y.Z.Shu, P.Khandelwal, J.Hynes Jr., J.A.Tino, L.Salter-Cid, R.Denton, Q.Zhao, T.G.M.Dhar. Tricyclic Sulfones As Potent, Selective and Efficacious Ror Gamma T Inverse Agonists - Exploring C6 and C8 Sar Using Late-Stage Functionalization. Bioorg.Med.Chem.Lett. V. 30 27521 2020.
ISSN: ESSN 1464-3405
PubMed: 32882417
DOI: 10.1016/J.BMCL.2020.127521